Research workbench
The duplicated taurocyamine kinase from schistosoma mansoni with bound transition state analog (tsa) components
Analyse The duplicated taurocyamine kinase from schistosoma mansoni with bound… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4WOE
- Type
- protein
- Length
- 1,414 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Taurocyamine kinase
- EC
- 2.7.3.4
- UniProt
- P16641
- Ligands
- ADP, 3S5, MG, NO3
- Pockets
- 9 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Taurocyamine kinase (EC 2.7.3.4) | protein | 716 | 39% helix, 16% strand | P16641 |
| B | Taurocyamine kinase (EC 2.7.3.4) | protein | 698 | 37% helix, 17% strand | P16641 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 4 copies · chains A, B
- 3S5 · Taurocyamine · ligand · 4 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- NO3 · Nitrate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 554 | 0.75 | 0.83 | 67 | ADP, 3S5, MG, NO3 |
| 2 | 584 | 0.66 | 0.77 | 61 | ADP, 3S5, MG, NO3 |
| 3 | 607 | 0.62 | 0.74 | 63 | ADP, 3S5, MG |
| 4 | 247 | 0.47 | 0.73 | 33 | 3S5 |
| 5 | 214 | 0.44 | 0.72 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 319 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4WOE · The duplicated taurocyamine kinase from Schistosoma mansoni with bound transition state… · the same entry in another collection · chain A against A, TM-score 1.00
- P16641 · AlphaFold monomer V2.0 prediction for taurocyamine kinase (P16641) · a predicted model of the same protein · chain B against A, TM-score 0.99
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P16641
- Elsewhere: RCSB PDB 4WOE · PDBe 4WOE · UniProt P16641
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